CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195548 (2538280)

Formula C₂₅H₁₉F₄N₃O₂

MW 469.44

InChIKey PJBXYSHSPAMOQB-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.85

logP 6.3889

PSA 67.15

MR 119.678

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.24726

PM7_Total_Energy_ev -6338.3546

PM7_Electronic_Energy_ev -47510.07963

PM7_Dipole_Debye 3.08673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.245

PM7_LUMO_Energy_ev -1.62

PM7_COSMO_Area_square_ang 457.55

PM7_COSMO_Volue_cubic_ang 525.72

PM7_Electron_Affinity_ev 1.62

PM7_Ionization_Energy_ev 8.245

PM7_Energy_Gap_ev 6.625

PM7_Global_Hardness_ev 3.3125

PM7_Global_Softness_ev 0.3018867924528302

PM7_Chemical_Potential_ev -4.9325

PM7_Electronigativity_ev 4.9325

PM7_Back_Donation_Energy_ev -0.828125

PM7_Electrophilicity_ev 3.672385849056604

OPENEYE_Name 4-[4-[(4-fluoro-3-methyl-anilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid

SMILES c1cc(ccc1c2c(cn(n2)c3ccc(cc3)C(F)(F)F)CNc4ccc(c(c4)C)F)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)c1nn(cc1CNc1ccc(c(c1)C)F)c1ccc(cc1)C(F)(F)F

InChI 1/C25H19F4N3O2/c1-15-12-20(8-11-22(15)26)30-13-18-14-32(21-9-6-19(7-10-21)25(27,28)29)31-23(18)16-2-4-17(5-3-16)24(33)34/h2-12,14,30H,13H2,1H3,(H,33,34)/f/h33H

InChI_3D 1S/C25H19F4N3O2/c1-15-12-20(8-11-22(15)26)30-13-18-14-32(21-9-6-19(7-10-21)25(27,28)29)31-23(18)16-2-4-17(5-3-16)24(33)34/h2-12,14,30H,13H2,1H3,(H,33,34)

AuxInfo 1/1/N:23,1,2,3,4,5,6,9,7,8,10,11,24,12,16,13,14,17,15,19,18,20,21,22,25,31,32,33,34,28,26,27,29,30/E:(2,3)(4,5)(6,7)(9,10)(27,28,29)(33,34)/F:23,1,2,3,4,5,6,9,7,8,10,11,24,12,16,13,14,17,15,19,18,20,21,22,25,31,32,33,34,28,26,27,30,29/E:(2,3)(4,5)(6,7)(9,10)(27,28,29)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;d9;;;s1d2;s3d4;s5d6;s11;d12;s7d8;s9d11;s10d16;s13s17;s14;s16;s17;s15;d21;s12s18s26;s19s24;d22;s22;s20;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s28;s30;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;.2226,-2.6335,0;.6302,-3.5524,0;-1.3634,-3.3371,0;1.0015,0,0;-1.2577,1.2604,0;-3.1699,1.8809,0;4.1777,1.8781,0;-.9557,-4.256,0;;2.2648,1.2595,0;-.7722,-2.5306,0;.0431,-4.3682,0;-.3065,.9518,0;-4.1211,2.1895,0;-1.5469,-5.0625,0;-.5888,-.8082,0;5.1291,2.1857,0;.5008,1.5426,0;1.3133,.9518,0;-1.1777,-1.6165,0;-4.3294,3.1676,0;-4.864,1.5201,0;.4487,-5.2823,0;4.8215,3.1372,0;5.4368,1.2342,0;6.0806,2.4934,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;.5164,-2.229,0;1.1276,-3.6038,0;-1.8605,-3.2835,0;1.2949,-.4049,0;-1.1437,-5.3581,0;-1.9502,-4.7668,0;-1.8426,-5.4657,0;-.993,-.5138,0;-.1847,-1.1027,0;-1.6749,-1.5636,0;-5.3396,1.6744,0;

Duplicates CHEMBL5195548

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195548.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195548.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195548.sdf

Formula	C₂₅H₁₉F₄N₃O₂
MW	469.44
InChIKey	PJBXYSHSPAMOQB-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.85
logP	6.3889
PSA	67.15
MR	119.678
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.24726
PM7_Total_Energy_ev	-6338.3546
PM7_Electronic_Energy_ev	-47510.07963
PM7_Dipole_Debye	3.08673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.245
PM7_LUMO_Energy_ev	-1.62
PM7_COSMO_Area_square_ang	457.55
PM7_COSMO_Volue_cubic_ang	525.72
PM7_Electron_Affinity_ev	1.62
PM7_Ionization_Energy_ev	8.245
PM7_Energy_Gap_ev	6.625
PM7_Global_Hardness_ev	3.3125
PM7_Global_Softness_ev	0.3018867924528302
PM7_Chemical_Potential_ev	-4.9325
PM7_Electronigativity_ev	4.9325
PM7_Back_Donation_Energy_ev	-0.828125
PM7_Electrophilicity_ev	3.672385849056604
OPENEYE_Name	4-[4-[(4-fluoro-3-methyl-anilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
SMILES	c1cc(ccc1c2c(cn(n2)c3ccc(cc3)C(F)(F)F)CNc4ccc(c(c4)C)F)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)c1nn(cc1CNc1ccc(c(c1)C)F)c1ccc(cc1)C(F)(F)F
InChI	1/C25H19F4N3O2/c1-15-12-20(8-11-22(15)26)30-13-18-14-32(21-9-6-19(7-10-21)25(27,28)29)31-23(18)16-2-4-17(5-3-16)24(33)34/h2-12,14,30H,13H2,1H3,(H,33,34)/f/h33H
InChI_3D	1S/C25H19F4N3O2/c1-15-12-20(8-11-22(15)26)30-13-18-14-32(21-9-6-19(7-10-21)25(27,28)29)31-23(18)16-2-4-17(5-3-16)24(33)34/h2-12,14,30H,13H2,1H3,(H,33,34)
AuxInfo	1/1/N:23,1,2,3,4,5,6,9,7,8,10,11,24,12,16,13,14,17,15,19,18,20,21,22,25,31,32,33,34,28,26,27,29,30/E:(2,3)(4,5)(6,7)(9,10)(27,28,29)(33,34)/F:23,1,2,3,4,5,6,9,7,8,10,11,24,12,16,13,14,17,15,19,18,20,21,22,25,31,32,33,34,28,26,27,30,29/E:(2,3)(4,5)(6,7)(9,10)(27,28,29)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;d9;;;s1d2;s3d4;s5d6;s11;d12;s7d8;s9d11;s10d16;s13s17;s14;s16;s17;s15;d21;s12s18s26;s19s24;d22;s22;s20;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s28;s30;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;.2226,-2.6335,0;.6302,-3.5524,0;-1.3634,-3.3371,0;1.0015,0,0;-1.2577,1.2604,0;-3.1699,1.8809,0;4.1777,1.8781,0;-.9557,-4.256,0;;2.2648,1.2595,0;-.7722,-2.5306,0;.0431,-4.3682,0;-.3065,.9518,0;-4.1211,2.1895,0;-1.5469,-5.0625,0;-.5888,-.8082,0;5.1291,2.1857,0;.5008,1.5426,0;1.3133,.9518,0;-1.1777,-1.6165,0;-4.3294,3.1676,0;-4.864,1.5201,0;.4487,-5.2823,0;4.8215,3.1372,0;5.4368,1.2342,0;6.0806,2.4934,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;.5164,-2.229,0;1.1276,-3.6038,0;-1.8605,-3.2835,0;1.2949,-.4049,0;-1.1437,-5.3581,0;-1.9502,-4.7668,0;-1.8426,-5.4657,0;-.993,-.5138,0;-.1847,-1.1027,0;-1.6749,-1.5636,0;-5.3396,1.6744,0;
Duplicates	CHEMBL5195548
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195548.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195548.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195548.sdf